Molecule

ID:33829

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃
Molecular Mass
135.16646
Exact Mass
135.0796473
Charge
0
InChI
InChI=1S/C7H9N3/c1-6-5-7(2)10(9-6)4-3-8/h5H,4H2,1-2H3
InChIKey
GNELIHKNMZMNLS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC#N)C
Isomeric Smiles
n1(nc(cc1C)C)CC#N
Calculated Properties
JChem
Acid pKa
11.755527
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.26575306
LogD (pH = 7.4)
0.26792243
Log P
0.26796955
Molar Refractivity
49.7665
Polarizability
14.189233
Polar Surface Area
41.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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